| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA358268
Max Phase: Preclinical
Molecular Formula: C25H27N5OS
Molecular Weight: 445.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cccnc12
Standard InChI: InChI=1S/C25H27N5OS/c31-25(21-10-5-7-19-8-6-13-26-23(19)21)27-12-3-4-14-29-15-17-30(18-16-29)24-20-9-1-2-11-22(20)32-28-24/h1-2,5-11,13H,3-4,12,14-18H2,(H,27,31)
Standard InChI Key: RKPLYODDRKZPRV-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 252 Activities
Serotonin 2 (5-HT2) receptor 200 Activities
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Serotonin 1a (5-HT1a) receptor 193 Activities
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Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 105 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 445.59 | Molecular Weight (Monoisotopic): 445.1936 | AlogP: 4.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.75 | CX LogP: 4.20 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.73 |
References
| 1. Norman MH, Navas F, Thompson JB, Rigdon GC.. (1996) Synthesis and evaluation of heterocyclic carboxamides as potential antipsychotic agents., 39 (24): [PMID:8941382] [10.1021/jm9603375] |
Source
Source(1):